[Objcryst-foxx] Fox 1.1.1 (bugfix version) & Call for Help

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	Hi all,

   A new version of Fox is available, to fix unstabilities under windows 
(sorry about that ; the tests ran just before launching the new version did 
not show that).

FOX is a tool for the ab initio structure determination from powder 
diffraction (neutrons, X-Ray) and single crystal data (eg extracted 
intensities). The crystal structure can be described as any 
combination of atoms, molecules or polyhedras, without any assumption about 
the connectivity of these units. Fox can make multi-pattern global 
optimizations, and automatically correct special positions.

Fox is available from
   http://objcryst.sourceforge.net
and the CCP14 mirrors:
   http://www.ccp14.ac.uk/ccp/web-mirrors/objcryst/
   http://ccp14.semo.edu/ccp/web-mirrors/objcryst/
   http://ccp14.sims.nrc.ca/ccp/web-mirrors/objcryst/

*HELP NEEDED*
   Due to the recent problems with the 1.1 version under windows, I would 
very much like to have people testing new versions of Fox on a more regular 
basis during the developement. You do *not* need any programming skills for 
this. It would really be helpful, since I work only under Linux, and 
unfortunately windows is much less forgiving towards errors.
   What would be necessary for this is to install the (free) Borland 
compilers on a windows machine (win'98 and above), as well as the sources for 
wxwindows and Fox. You would then recompile regularly Fox, and run examples 
on it, to see if something has been broken under windows which I did not see 
under Linux.
   Do *not* be afraid about that recompiling: you just need to tape "make" in 
a DOS window and wait one minute for the new version of Fox to be compiled. 
And the update of Fox sourcefiles is just point mouse & click thanks to nifty 
cvs tools. I honestly think that after this has been done once, it shouldn't 
take more than 10 minutes each time you redo a test (and then you can leave 
Fox working as a test).

  Please contact me directly (mailto:vi...@us...) if you 
think you can help. Since I moved to the ESRF it is not my main project 
anymore so I have less time, especially for quality tests ! You can do this 
either if :
   * you believe Fox is a very useful tool and would like to help
   * would like to encourage free, open-source crystallographic software
   * want to have a say in future evolutions of the program
   * want to access/test the latest developements

   Of course testers under Linux are welcome, too !

#### 1.1.1 - 2002/01/17
BUG FIXES
   * Under windows, the global optimization lead to a crash after
     some random time.
   * Under windows, clicking on some part of a powder pattern graph 
     would make Fox crash

#### 1.1 - 2002/01/8
NEW FEATURES
   * Now it is possible to import Z-matrices to build a molecule 
     structure (eg a Z-matrix file can be generated from a .pdb file
     using babel, and then imported into Fox)
   * Added integrated R and RW factors as new cost functions (thus
     less sensitive to badly defined profiles). Unless you have *very*
     good profile parameters, I recommend using the integrated Rw as
     a cost function.
   * Now it is recommended to choose an "exponential" schedule for
     the amplitude, from 8 to .125, and a "smart" schedule for the
     temperature. This should be optimized for *all* experiments,
     so that users don't have to guess the right choices.
   * It is no longer necessary to validate all input by hitting the
     'return' key (which was *very* annoying)
   * Ability to zoom on the powder pattern graph, using the left button
     (double-click to unzoom)
   * Possibility to reduce the part of the displayed unit cell in 3D 
     view (use the popup menu with right-click)
   * Significant speed improvement.
   * The Parallel Tempering algorithm has been tuned to yield a higher
     success ratio.
   * Possibility to used single-crystal data (eg extracted intensities)
     for crystal structure optimization (honest crystallographer's note:
     if you have high quality extracted intensities, try direct methods
     first...)
   * Added interface for 2theta zero/displacement/transparency
     parameters in a Powder Pattern object
   * Added an overall temperature factor (Biso) for each crystalline 
     phase in powder diffraction (also available in single crystal).
   * new examples for organic molecules (potassium tartrate and 
     cimetidine with powder & extracted pseud-single crystal
     intensities)
   * The program now forbids to check lattice or profile parameters
     for a global optimization.

-LINUX:
   * Now using a distribution from source using the wxWindows RPM, which
   * should make things easier under Linux.

-BUG FIX:
   * under linux, the antibump cost function was not properly restored
	  from an xml file (preventing merging of identical atoms)
	* Changing the spacegroup (and thus extinction rules) will now
	  will re-generate the list of reflections for powder diffraction.
	  Same if the lattice parameters or the wavelength has changed.
   * a number of minor bugfixes...

-- 
Vincent Favre-Nicolin
ESRF- Grenoble, France
http://v.favrenicolin.free.fr
ObjCryst & Fox : http://objcryst.sourceforge.net